MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03413827

Type: Neutral
Formula: C₂₀H₂₆N₂O₄

SMILES:

Oc1c2[nH]c(cc2c2c(N(CC2)CC(CC)C)c1C(=O)C)C(OCC)=O

InChI:

InChI=1/C20H26N2O4/c1-5-11(3)10-22-8-7-13-14-9-15(20(25)26-6-2)21-17(14)19(24)16(12(4)23)18(13)22/h9,11,21,24H,5-8,10H2,1-4H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.27 kcal/mol

Physical Properties
Molecular Weight: 358.438 g/mol	logS: -3.84421	SlogP: 3.66137	Reactive groups: 0

Topological Properties
Globularity: 0.0498254	Sterimol/B1: 3.32926	Sterimol/B2: 4.43876	Sterimol/B3: 4.573
Sterimol/B4: 5.45263	Sterimol/L: 19.3275

Surface and Volume Properties
Accessible surface: 638.587	Positive charged surface: 436.238	Negative charged surface: 196.39	Volume: 354.625
Hydrophobic surface: 427.76	Hydrophilic surface: 210.827

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.